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NCID-ZINC01658114

 MMsINC code: MMs02296114
Type: Neutral
Formula: C14H10ClN3OS2
SMILES:   Clc1ccc(Nc2sc(C(=O)c3sccc3)c(n2)N)cc1
InChI:   InChI=1/C14H10ClN3OS2/c15-8-3-5-9(6-4-8)17-14-18-13(16)12(21-14)11(19)10-2-1-7-20-10/h1-7H,16H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=61.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.839 g/mol  logS: -5.2754  SlogP: 4.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01233  Sterimol/B1: 2.64183  Sterimol/B2: 2.66974  Sterimol/B3: 3.60355
  Sterimol/B4: 5.44642  Sterimol/L: 17.9052 
 
 Surface and Volume Properties
  Accessible surface: 526.384  Positive charged surface: 231.745  Negative charged surface: 294.639  Volume: 277.875
  Hydrophobic surface: 399.51  Hydrophilic surface: 126.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.